Semiempirical calculation of force constants of stretching vibrations in excited states of retinal and its related compounds

Hideo Suzuki, Etsuro Ito, Tohru Sugimoto

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    Abstract

    The excited states of π-electrons in hexaene, retinal, retinal Schiff-base or protonated retinal Schiff-base are considered by our LCAO-ASMO-SCF-CI methods, under the assumption that the polyene chain of the molecule has all-trans form. And as for each excited state, the total energy of the whole system consisting of π-electrons, atomic cores and σ-bonds is calculated as a function of the terminal bond length, by fixing the other bond lengths at their equilibrium values. On this basis, the relation between force constant of stretching vibration and π-electron bond-order in each excited state is semiempirically determined, according to such parametrization for the energy of σ-bonds that can give a good account of the force constants of stretching vibrations used for the normal-coordinate analysis of retinal.

    Original languageEnglish
    Pages (from-to)4861-4868
    Number of pages8
    JournalJournal of the Physical Society of Japan
    Volume54
    Issue number12
    Publication statusPublished - 1985 Dec

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    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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